55629408
  -OEChem-05092420092D

 59 61  0     0  0  0  0  0  0999 V2000
    3.0000   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8535    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2520    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  5 21  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 24  1  0  0  0  0
  8 49  1  0  0  0  0
  9 20  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  2  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 31  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  2  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55629408

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
716

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHgQQQAAADQjB2gQ+wZPIEAKoAjV3VHDCgDAxAiAI2D24ZJgIYPLAkbGUIAhglgDIyAcUgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(2-ethylanilino)-2-oxo-ethyl]-N-methyl-1-(3-pyridylsulfonyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-1-(3-pyridinylsulfonyl)-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(2-ethylanilino)-2-oxoethyl]-<I>N</I>-methyl-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[(2-ethylphenyl)amino]-2-oxidanylidene-ethyl]-N-methyl-1-pyridin-3-ylsulfonyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(2-ethylanilino)-2-keto-ethyl]-N-methyl-1-(3-pyridylsulfonyl)isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N4O4S/c1-3-17-7-4-5-9-20(17)24-21(27)16-25(2)22(28)18-10-13-26(14-11-18)31(29,30)19-8-6-12-23-15-19/h4-9,12,15,18H,3,10-11,13-14,16H2,1-2H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
JDQXFIHGKUTACM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
444.18312656

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
444.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=CC=C1NC(=O)CN(C)C(=O)C2CCN(CC2)S(=O)(=O)C3=CN=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=CC=C1NC(=O)CN(C)C(=O)C2CCN(CC2)S(=O)(=O)C3=CN=CC=C3

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.18312656

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  19  8
16  20  8
19  22  8
22  23  8
24  25  8
24  27  8
25  28  8
27  29  8
28  30  8
29  30  8
9  20  8
9  23  8

$$$$